| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417079 | Journal of Molecular Structure: THEOCHEM | 2010 | 8 Pages |
Abstract
The through space NMR shieldings (TSNMRS) of dodecahedrane C20H20, of the isomeric hydrocarbons C20H12, of the ions C20H122+ and C20H122â, of the fluxional fullerene C20 and of its dication C202+ have been ab initio calculated employing the NICS concept on basis of MP2/6-31Gâ geometries and visualized as iso-chemical-shielding/deshielding surfaces (ICSSs). TSNMRS values were employed to study the exohedral magnetic properties of the compounds studied. Hereby, the curved Ï-conjugation in the compounds studied could be quantified.
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Authors
Erich Kleinpeter, Andreas Koch,